1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C22H20F3N5O2 — CID 119098912

IUPAC1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1
InChIInChI=1S/C22H20F3N5O2/c1-13-9-16(14-4-5-20(27-12-14)30-8-2-3-17(30)21(31)32)28-19(10-13)29-18-11-15(6-7-26-18)22(23,24)25/h4-7,9-12,17H,2-3,8H2,1H3,(H,31,32)(H,26,28,29)
InChIKeyBSTCGLHFUHSARU-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.66
Rot. Bonds5

About 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 119098912) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID119098912
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1
InChIInChI=1S/C22H20F3N5O2/c1-13-9-16(14-4-5-20(27-12-14)30-8-2-3-17(30)21(31)32)28-19(10-13)29-18-11-15(6-7-26-18)22(23,24)25/h4-7,9-12,17H,2-3,8H2,1H3,(H,31,32)(H,26,28,29)
InChIKeyBSTCGLHFUHSARU-UHFFFAOYSA-N
XLogP4.66
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 119098912) is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC3C(=O)O)nc2)c1.
What is the InChIKey of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BSTCGLHFUHSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-9-16(14-4-5-20(27-12-14)30-8-2-3-17(30)21(31)32)28-19(10-13)29-18-11-15(6-7-26-18)22(23,24)25/h4-7,9-12,17H,2-3,8H2,1H3,(H,31,32)(H,26,28,29).
What are the key properties of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119098912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).